2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid

C60H66BBrCl2F2N12O8 — CID 159490344

IUPAC2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3cnc(N(C)C)nc3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.CN(C)c1ncc(B(O)O)cn1
InChIInChI=1S/C30H32ClFN6O3.C24H24BrClFN3O3.C6H10BN3O2/c1-18(2)38(16-27(40)33-12-21-7-6-8-25(31)29(21)32)28(41)17-37-15-24(19(3)39)23-11-20(9-10-26(23)37)22-13-34-30(35-14-22)36(4)5;1-14(2)30(12-22(32)28-10-16-5-4-6-20(26)24(16)27)23(33)13-29-11-19(15(3)31)18-9-17(25)7-8-21(18)29;1-10(2)6-8-3-5(4-9-6)7(11)12/h6-11,13-15,18H,12,16-17H2,1-5H3,(H,33,40);4-9,11,14H,10,12-13H2,1-3H3,(H,28,32);3-4,11-12H,1-2H3
InChIKeyLYCLYFXOEXPAJN-UHFFFAOYSA-N
MW1282.88 g/mol
LogP7.89
Rot. Bonds20

About 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid

2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid (PubChem CID 159490344) has the molecular formula C60H66BBrCl2F2N12O8 and a molecular weight of 1282.88 g/mol. Its IUPAC name is 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid
PubChem CID159490344
Molecular FormulaC60H66BBrCl2F2N12O8
Molecular Weight1282.88 g/mol
Exact Mass1280.37
IUPAC Name2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid
SMILESCC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3cnc(N(C)C)nc3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.CN(C)c1ncc(B(O)O)cn1
InChIInChI=1S/C30H32ClFN6O3.C24H24BrClFN3O3.C6H10BN3O2/c1-18(2)38(16-27(40)33-12-21-7-6-8-25(31)29(21)32)28(41)17-37-15-24(19(3)39)23-11-20(9-10-26(23)37)22-13-34-30(35-14-22)36(4)5;1-14(2)30(12-22(32)28-10-16-5-4-6-20(26)24(16)27)23(33)13-29-11-19(15(3)31)18-9-17(25)7-8-21(18)29;1-10(2)6-8-3-5(4-9-6)7(11)12/h6-11,13-15,18H,12,16-17H2,1-5H3,(H,33,40);4-9,11,14H,10,12-13H2,1-3H3,(H,28,32);3-4,11-12H,1-2H3
InChIKeyLYCLYFXOEXPAJN-UHFFFAOYSA-N
XLogP7.89
TPSA241.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.88
LogP ≤ 57.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid with MolForge

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Related Compounds

(2S,4R)-1-(2-(3-Acetyl-5-(Pyrimidin-2-Ylethynyl)-1H-Indol-1-Yl)Acetyl)-N-(3-Chloro-2-Fluorobenzyl)-4-Fluoropyrrolidine-2-Carboxamide
CID 118322921
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylethynyl)-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322943
US9796741, cmp No. 187
CID 118323428
US9796741, cmp No. 26
CID 118323473
US9796741, cmp No. 27
CID 118323501
US9796741, cmp No. 188
CID 118323520
US9796741, cmp No. 80
CID 118323539
US9796741, cmp No. 135
CID 118323543
US9796741, cmp No. 136
CID 118323573
US9796741, cmp No. 102
CID 118323574
US9796741, cmp No. 15
CID 118323642
US9796741, cmp No. 134
CID 118323643

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid?
The IUPAC name of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid (CID 159490344) is 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid?
The canonical SMILES for 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(-c3cnc(N(C)C)nc3)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.CN(C)c1ncc(B(O)O)cn1.
What is the InChIKey of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid?
The InChIKey is LYCLYFXOEXPAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O3.C24H24BrClFN3O3.C6H10BN3O2/c1-18(2)38(16-27(40)33-12-21-7-6-8-25(31)29(21)32)28(41)17-37-15-24(19(3)39)23-11-20(9-10-26(23)37)22-13-34-30(35-14-22)36(4)5;1-14(2)30(12-22(32)28-10-16-5-4-6-20(26)24(16)27)23(33)13-29-11-19(15(3)31)18-9-17(25)7-8-21(18)29;1-10(2)6-8-3-5(4-9-6)7(11)12/h6-11,13-15,18H,12,16-17H2,1-5H3,(H,33,40);4-9,11,14H,10,12-13H2,1-3H3,(H,28,32);3-4,11-12H,1-2H3.
What are the key properties of 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid?
2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid has a molecular weight of 1282.88 g/mol, XLogP of 7.89, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;2-[3-acetyl-5-[2-(dimethylamino)pyrimidin-5-yl]indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;[2-(dimethylamino)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 159490344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).